(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide

C23H18FN3O4S — CID 1070982

IUPAC(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H18FN3O4S/c24-19-5-1-17(2-6-19)15-31-21-9-3-16(4-10-21)13-18(14-25)23(28)27-20-7-11-22(12-8-20)32(26,29)30/h1-13H,15H2,(H,27,28)(H2,26,29,30)/b18-13+
InChIKeyJNVXXBDMAPQLST-QGOAFFKASA-N
MW451.48 g/mol
LogP3.60
Rot. Bonds7

About (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 1070982) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID1070982
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H18FN3O4S/c24-19-5-1-17(2-6-19)15-31-21-9-3-16(4-10-21)13-18(14-25)23(28)27-20-7-11-22(12-8-20)32(26,29)30/h1-13H,15H2,(H,27,28)(H2,26,29,30)/b18-13+
InChIKeyJNVXXBDMAPQLST-QGOAFFKASA-N
XLogP3.60
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(Z)-2-cyano-3-(4-fluoroanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841821
2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 4673313
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
(E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 148636541
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide (CID 1070982) is (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is JNVXXBDMAPQLST-QGOAFFKASA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-19-5-1-17(2-6-19)15-31-21-9-3-16(4-10-21)13-18(14-25)23(28)27-20-7-11-22(12-8-20)32(26,29)30/h1-13H,15H2,(H,27,28)(H2,26,29,30)/b18-13+.
What are the key properties of (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 451.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 1070982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).